Introduction To Calculations in Chemistry: Grado en Ingeniería Mecánica: Química

INTRODUCTION TO CALCULATIONS IN CHEMISTRY
Atomic Mass: The average of the isotope masses of an element, weighted to

reflect their relative natural abundances.
http://www.webelements.com/
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Gallardo Curso 2010/11 José Miguel Vadillo Pérez
Escuela Politécnica Superior Grado en Ingeniería Mecánica: Química Dpto. Química Analítica

Isotope Atomic mass Natural abundance
12C 12.000000 98.93
13C 13.003354 1.07
Isotope
sotope Atomic
to c mass
ass Natural
atu a abu
abundance
da ce
35Cl 34.968852721 75.78
37Cl 36.96590262 24.22

63Cu 62.9295989 69.17
65Cu
C 64 9277929
64.9277929 30 83
30.83

234U 234 0409468
234.0409468 0 0055
0.0055
235U 235.0439242 0.7200
238U 238.0507847 99.2745
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Example 1.
Chlorine has two naturallyy occurring p , 35Cl (A
g isotopes, ( = 34.97 a.m.u.)) and 37Cl
(A = 36.96 a.m.u.). The respective natural abundances of these isotopes are
75.5% and 24.5%.
¿What is the average mass of chlorine?
Atomic mass of Cl = (34.97 x 75.5) + (36.96 x 24.5) = 35.45 a.m.u.

100
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Molecular Mass: The sum of the atomic masses of all of the constituent atoms in
a molecule.
Example 2:
Molecular mass of H2? ((A.M. of H = 1.008 a.m.u.))
M.M. of H2 = 2 x 1.008 = 2.016 a.m.u.
Example 3:
M.M. of carbon monoxide, CO?
(A.M. of C = 12.01 a.m.u., A.M. of O = 15.99 a.m.u)
M.M. of CO = 12.01 + 15.99 = 29.01 a.m.u.
Example 4:
M.M.
M M off lead
l d nitrate,
it t Pb(NO3)2? (Pb =207.2,
207 2 N = 14
14.01,
01 O = 15
15.99)
99)
M.M. of Pb(NO3)2 = 207.2 + (14.01 x 2) + (15.99 x 6) = 331.16 a.m.u.
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CHEMICAL ACCOUNTING: THE MOLE
Relating Number of Chemical Entities to their Mass
Consider the atomic mass table:
Element Atomic mass

(one atom)
Relative mass of one atom
H 1.008 a.m.u. of a given element with
He 4.003 a.m.u. respect to the mass of one
Li 6.941 a.m.u. atom of one element (carbon)
Be 9.012 a.m.u.
C 12 000 a.m.u.
12.000 amu
...etc. ...etc.
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More useful table should be like this:
Element Mass
(N atoms)
H 1.008 g
He 4.003 g Absolute mass of N atoms
Li 6.941 g
Be 9.012 g
C 12 000 g
12.000
...etc. ...etc.
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What value of N will allow us to “scale up” from the a.m.u. scale (single atoms)
to the gram scale (large numbers of atoms)?
n = 6.022 x 1023 entities = Avogadros Number (N) = 1 mole (mol)
Now have a system for relating large numbers of atoms to their total mass,
and for comparing the relative masses of any given large number of atoms of
different elements:
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Element Atomic Mass Scale “Mole Mass Scale”

No. of Mass No. of Mass
Atoms (a.m.u.) Atoms (g)
H 1 1.008 1 mole 1.008
He 1 4.003 1 mole 4.003
Li 1 6.941 1 mole 6.941
Be 1 9.012 1 mole 9.012
...etc.. ...etc.. ...etc..
6.022 x 1023 atoms
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Example
What is the mass of 0.5 mole of plutonium (Pu) atoms?
a) From table of atomic masses: Pu = 244

this means that:
- 1 atom of Pu has a mass of 244 a mu
a.m.u.
- 1 mole of Pu has a mass of 244 g
Since 1 mole Pu = 244 g, then 0.5 mole Pu has a mass of = 244 x 0.5 g = 122 g
Example
What is the mass of 1 mole of silicon carbide (SiC)?
A molecule of SiC consists of 1 atom of Si and 1 atom of C.

1 mole SiC consists of 1 mole Si + 1 mole C.
28 086 and
Si = 28.086 d C = 12 011
12.011
The mass of 1 mole SiC = 28.086 + 12.011 g = 40.097 g
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Example
What is the mass of 2 moles of SO42- ions? (O = 15.999 g/mol; S = 32.06 g/mol)
SO42- ion contains 1 S and 4 O

2 mol SO42- contains 2 mol S and 8 mol oxygen
Mass of 2 mol S = 2 x 32.06 g = 64.12 g

Mass of 4 x 2 mol O = 4 x 2 x 15.99 g = 127.92 g
M
Mass off 2 moles l h t iions = 192.04
l off sulphate 192 04 g
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A solution is a homogenous mixture of 2 or more substances
The solute is(are) the substance(s) present in the smaller amount(s)
The solvent is the substance present in the larger amount
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A saturated solution contains the maximum amount of a solute that will
dissolve in a g p
given solvent at a specific p
temperature.
An unsaturated solution contains less solute than the solvent has the capacity
p
to dissolve at a specific temperature.
p
Ways to express concentration
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CONCENTRATION UNITS
The concentration of a solution is the amount of solute p
present in a g
given
quantity of solvent or solution.
Percent by Mass
mass of solute
% by mass = x 100%
mass of solute + mass of solvent
mass of solute
= x 100%
mass of solution
Percent by Volume
Volume of solute
x 100%
% by Volume =
Volume of solute + Volume of solvent
Volume off solute

= x 100%
Volume of solution
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PERCENT (%) CONCENTRATİON (PARTS PER HUNDRED)
Weight percent (w/w): used to indicate the concentration of commercial

aqueous reagents (e.g. 70% (w/w) HNO3 reagent contains 70 g HNO3 per
100 g off solution)
l ti )
Volume percent (v/v): used to indicate the concentration of a solution

db
prepared by dil ti with
dilution ith another
th liquid
li id ((e.g. 5% ((v/v)
/ ) aqueous solution
l ti off
methanol contains 5 ml of pure methanol per 100 ml of solution)
Weight/Volume
W i ht/V l percentt (w/v):
( / ) used d tto iindicate
di t ththe composition
iti off aqueous
solutions of solid reagents (e.g. 5% (w/v) aqueous solution of NaCl contains
5 g of p
pure NaCl p per 100 ml of solution))
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98% (v/v)
40% (v/v)
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PARTS PER MİLLİON (PPM) AND PARTS PER BİLLİON (PPB)
• ppm or ppb is a convenient way to express concentration of very dilute
solutions or mixtures
• A handy rule to calculate ppm is to remember that:
1 ppm= 1 mg/L (in solution)

1 ppm= 1 mg/kg
g g (in
( mixture))
1 million parts
1 part
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1 ppm (part per million).

1 in 106
A single drop of water in a 50 liters tank
y
1 second in 11 days
1 ppb (part per billion)

1 in 109
A single drop of water in a 50000 liters tank
1 second in 31.7 years
1 ppt (part per trillion)

1 in 1012
A single drop of water in an olympic swimming pool
1 second since Neandertals extinction (30000 years ago)
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Molarity (M)
moles of solute
M =
liters of solution
Molality (m)
moles of solute
m =
mass of solvent (kg)
Mole Fraction (X)
moles of A
XA =
sum of moles of all components
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Dil ti
Dilution
Add Solvent
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Example. What is the molarity of a solution made by dissolving 2.355 g of
sulfuric acid (H2SO4) in water and diluting to a final volume of 50.0 ml?
Molecular weight of H2SO4 = 2.0 x 1 + 32.1 + 16.0 x 4 = 98.1 a.m.u.

Molar mass of H2SO4 = 98.1
98 1 g/mol
2.355 x 1/98.1 = 0.024 Units g x mol g-1 = mol
⇒0.024 mol H2SO4
⇒Molarityy = moles of solute/ Litres of solution = 0.024 mol/ 0.05 L = 0.48 M
Example. What is the concentration of water in 1 litre of water?
Molecular weight of H2O = 2.0 x 1 + 16.0 = 18.0 a.m.u.

Density of water = 1.0 g/cm3 or 1.0 kg/L
Mass of H2O in 1 L = 1 kg
molarity = 1000/18.0 g L -1 g-1 mol = 55.5 mol L-1 = 55.5 M
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Example. How many molecules of sugar are there in 1 spoon (0.025 kg) and
g in 1 cup
what is the concentration of sugar p of coffee ((100 ml)?
) The molecular
mass of sugar (C12H22O11)
Molecular mass of sugar = 12 x 12.00 + 22 x 1.01 + 11 x 16.00 = 342.22 a.m.u.
Mass of 1 mole of sugar = 342.22 g
Moles of sugar = 0.025 x 1000/342.22 = 0.073 mole
Molecules of sugar = 0.073 x 6.022 x 1023 mole molecule mole-1 = 4.4 x 1022
molecules
Exam. How many moles of copper atoms are there in a coin of mass 2.5 g with
a 55% purity in copper. (Data. Cu: 63.55 a.m.u.)
((a)) 0.04 ((b)) 0.02 ((c)) 0.01 ((d)) 0.06 ((e)) 0.03
Mass of copper = 0.55 x 2.5 g = 1.38 g

pp = 1.38/ 63.55 (g
# of moles of copper (g/ g mol-1) = 0.02 moles
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Ejemplo. ¿Cuántos gramos de glucosa hay en 250 ml de una disolución
acuosa de g
glucosa del 2,0%
, en masa que
q tiene una densidad de 1,02
, g/ml?
g
250 mL x (1,02 g/1 mL) x (2,0 g glucosa/100 g disolucion) = 5,1 g glucosa
Ejemplo. ¿Qué volumen de una disolución acuosa de glucosa del 2,0% en

masa de densidad 1,02 g/ml contiene 5,1 g de glucosa?
5,1
, g x (100
( g disolucion/2,0
, g glucosa)
g ) x 1 mL disol/1,02
, g disol = 250 mL
Ejemplo.
j p ¿ ¿Cuántos gramos
g de glucosa
g hay
y en 250 ml de una disolución de
glucosa(aq) 0,25 M? Solución: 11 gramos de glucosa
Ejemplo. ¿Qué volumen de una disolución de glucosa(aq) 0,25 M contiene 5,1 g

de glucosa? Solución: 110 mL de disolución
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Example. What mass of KI is required to make 500. mL of a 2.80 M KI solution?

M KI M KI
volume KI moles KI grams KI
1L 2.80 mol KI 166 g KI

500. mL x x x = 232 g KI
1000 mL 1 L soln 1 mol KI
Example. What is the molality of a 5.86 M ethanol (C2H5OH) solution whose
density is 0.927 g/mL?
Assume 1 L of solution: 5.86 moles ethanol = 270 g ethanol
927 g off solution
l ti (1000 mLL x 0.927
0 927 g/mL)
/ L)
mass of solvent = mass of solution – mass of solute
= 927 g – 270 g = 657 g = 0.657 kg
g
moles of solute 5.86 moles C2H5OH

m = = = 8.92 m
mass of solvent (kg) 0.657
0 657 kg solvent
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Example. What is the Molarity of a 95% acetic acid solution?
(density = 1.049 g/mL)
If you assume 1 L, that amount of solution = 1049 g
95% of the solution is acetic acid, 1049 g solution x 0.95 = 997 g solute
997 g X 1 mol/60.05 g = 16.6 mol solute
Si
Since we assumed d1L L, th
that’s
t’ 16 6 moll / 1 L or 16.6
16.6 16 6 M
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Dilutión
y dissolutions must be p
Oftenly, p
prepared from other solutions p yp
previously p
prepared.
In the dilution process, the number of moles of the solute does not change
Vi Mi = Vf Mf
Moles of solute in the initial dissolution = Moles of solute in the final dissolution
dilution
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¿Qué volumen de una disolución de glucosa(aq) 0,25 M se necesita para preparar 750
ml de otra disolución 0,013 M por dilución?
a) Podemos despejar la fórmula:
Vfinal Mfinal 750 ml×0,013
l×0 013 M
Vinicial = Vinicial = =39 ml dsln inicial
Minicial 0,25 M
¿Que concentración tiene la disolución resultante de diluir 39 ml de disolución de

glucosa(aq)
g ( q) 0,25 M hasta 750 ml?
a) Podemos despejar la fórmula:
Vinicial Minical 39 ml×0,25 M
Mfinal = M=
M = 00,013
013 M
Vfinal 750 ml
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Introduction To Calculations in Chemistry: Grado en Ingeniería Mecánica: Química

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INTRODUCTION TO CALCULATIONS IN CHEMISTRY

Atomic Mass: The average of the isotope masses of an element, weighted to